[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid

C20H31N4O9P — CID 175890136

About [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid

[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid (PubChem CID 175890136) has the molecular formula C20H31N4O9P and a molecular weight of 502.46 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid
• PubChem CID: 175890136
• Molecular Formula: C20H31N4O9P
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.18
• IUPAC Name: [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid
• SMILES: COC([C@@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(OCCCO)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C20H31N4O9P/c1-31-19(34(28,29)30)15-13(26)14(27)18(33-15)24-8-7-12-16(21-11-5-2-3-6-11)22-20(23-17(12)24)32-10-4-9-25/h7-8,11,13-15,18-19,25-27H,2-6,9-10H2,1H3,(H,21,22,23)(H2,28,29,30)/t13-,14+,15+,18+,19?/m0/s1
• InChIKey: ONIOAEDLDPGWSL-MHXYQDAESA-N
• XLogP: 0.32
• TPSA: 188.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid (CID 175890136) is [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid is COC([C@@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(OCCCO)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid?

The InChIKey is ONIOAEDLDPGWSL-MHXYQDAESA-N. The full InChI is InChI=1S/C20H31N4O9P/c1-31-19(34(28,29)30)15-13(26)14(27)18(33-15)24-8-7-12-16(21-11-5-2-3-6-11)22-20(23-17(12)24)32-10-4-9-25/h7-8,11,13-15,18-19,25-27H,2-6,9-10H2,1H3,(H,21,22,23)(H2,28,29,30)/t13-,14+,15+,18+,19?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid?

[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid has a molecular weight of 502.46 g/mol, XLogP of 0.32, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxypropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid is sourced from PubChem (CID 175890136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).